CID 77543

Ethyl heptyloxyacetate

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCCCCOCC(=O)OCC

InChI

InChI=1S/C11H22O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3-10H2,1-2H3

InChIKey

YLCDNDWOYHGDGP-UHFFFAOYSA-N

Compound name

ethyl 2-heptoxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.15689 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.164166	150.0
[M+Na]+	225.146108	155.2
[M-H]-	201.149614	149.4
[M+NH4]+	220.190713	169.3
[M+K]+	241.120048	155.0
[M+H-H2O]+	185.154150	144.4
[M+HCOO]-	247.155091	172.1
[M+CH3COO]-	261.170741	187.5
[M+Na-2H]-	223.131556	153.1
[M]+	202.15634142	156.1
[M]-	202.15743858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe